REMARK  Name = BDB035971
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.853   1.059  -2.728  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        2.379   0.129  -1.806  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        3.727   0.079  -2.119  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        4.666  -0.737  -1.475  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        4.211  -1.552  -0.415  0.00  0.00    -0.016 A 
ATOM      6  C   LIG    1        2.859  -1.499  -0.072  0.00  0.00    +0.003 A 
ATOM      7  C   LIG    1        2.135  -2.169   1.041  0.00  0.00    +0.080 C 
ATOM      8  C   LIG    1        0.696  -1.900   0.607  0.00  0.00    +0.234 C 
ATOM      9  O   LIG    1        0.676  -0.720  -0.225  0.00  0.00    -0.491 OA
ATOM     10  O   LIG    1        3.985   0.955  -3.128  0.00  0.00    -0.353 OA
ATOM     11  C   LIG    1        1.959  -0.673  -0.747  0.00  0.00    +0.138 A 
ATOM     12  N   LIG    1        2.813   1.604  -3.485  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1        0.538   1.493  -2.866  0.00  0.00    -0.196 N 
ATOM     14  H   LIG    1        0.463   2.292  -3.495  0.00  0.00    +0.175 HD
BRANCH  13  15
ATOM     15  S   LIG    1       -0.653   0.389  -3.335  0.00  0.00    +0.077 S 
ATOM     16  O   LIG    1       -1.264   0.921  -4.536  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1       -0.103  -0.953  -3.333  0.00  0.00    -0.150 OA
BRANCH  15  19
ATOM     18  C   LIG    1       -2.352   1.729  -1.607  0.00  0.00    +0.147 A 
ATOM     19  C   LIG    1       -1.863   0.493  -2.041  0.00  0.00    +0.150 A 
ATOM     20  C   LIG    1       -2.320  -0.694  -1.463  0.00  0.00    +0.033 A 
ATOM     21  C   LIG    1       -3.274  -0.653  -0.446  0.00  0.00    +0.006 A 
ATOM     22  C   LIG    1       -3.801   0.567   0.012  0.00  0.00    -0.038 A 
ATOM     23  C   LIG    1       -3.326   1.748  -0.593  0.00  0.00    +0.051 A 
BRANCH  22  24
ATOM     24  C   LIG    1       -4.864   0.572   1.128  0.00  0.00    -0.013 C 
ATOM     25  C   LIG    1       -5.319   1.986   1.558  0.00  0.00    +0.015 C 
ATOM     26  C   LIG    1       -4.302  -0.125   2.387  0.00  0.00    +0.015 C 
ATOM     27  C   LIG    1       -6.120  -0.183   0.644  0.00  0.00    +0.015 C 
ENDBRANCH  22  24
BRANCH  18  29
ATOM     28  C   LIG    1       -1.987   4.082  -1.493  0.00  0.00    +0.277 C 
ATOM     29  O   LIG    1       -1.873   2.858  -2.216  0.00  0.00    -0.493 OA
ENDBRANCH  18  29
ENDBRANCH  15  19
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   5  30
ATOM     30  C   LIG    1        5.184  -2.436   0.329  0.00  0.00    +0.179 C 
BRANCH  30  31
ATOM     31  N   LIG    1        5.473  -1.927   1.664  0.00  0.00    -0.267 N 
ATOM     32  N   LIG    1        5.071  -2.617   2.752  0.00  0.00    -0.179 NA
ATOM     33  C   LIG    1        5.517  -1.883   3.774  0.00  0.00    +0.134 A 
ATOM     34  C   LIG    1        6.214  -0.739   3.349  0.00  0.00    +0.041 A 
ATOM     35  C   LIG    1        6.179  -0.798   1.977  0.00  0.00    +0.108 A 
ENDBRANCH  30  31
ENDBRANCH   5  30
TORSDOF 7